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5-Chloro-3-Methyl-1-Phenyl-1H-Pyrazole
CAS: 1131-17-5 | C10H9ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1131-17-5
Molecular Formula:
C10H9ClN2
Molecular Mass:
192.65 g/mol
Names and Synonyms:
5-Chloro-3-Methyl-1-Phenyl-1H-Pyrazole
1H-Pyrazole, 5-chloro-3-methyl-1-phenyl-
Pyrazole, 5-chloro-3-methyl-1-phenyl-
5-Chloro-3-methyl-1-phenyl-1H-pyrazole
5-Chloro-3-methyl-1-phenylpyrazole
Identifiers:
SMILES:
Cc1cc(Cl)n(-c2ccccc2)n1
InChI:
InChI=1S/C10H9ClN2/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,1H3
Key Properties
Boiling Point
81 °C @ Press: 0.04 Torr
CAS Common Chemistry
Density
1.19 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.65 g/mol | CAS Common Chemistry |
| 192.64900000000003 g/mol | RDKit | |
| 192.045425968 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1901 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 81 °C @ Press: 0.04 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC(=NN1C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClN2/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZOWFLAMMWOSCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-3-methyl-1-phenyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 2.8341200000000013 | RDKit |
| Molar Refractivity | 53.31100000000002 | RDKit |
